1-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]cyclohexane-1-carboxylate

C13H24N2O4S — CID 28546596

IUPAC1-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]cyclohexane-1-carboxylate
SMILESCC1CCN(S(=O)(=O)[NH2+]C2(C(=O)[O-])CCCCC2)CC1
InChIInChI=1S/C13H24N2O4S/c1-11-5-9-15(10-6-11)20(18,19)14-13(12(16)17)7-3-2-4-8-13/h11,14H,2-10H2,1H3,(H,16,17)
InChIKeySMMKXNLBBWDROS-UHFFFAOYSA-N
MW304.41 g/mol
LogP-1.02
Rot. Bonds4

About 1-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]cyclohexane-1-carboxylate

1-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]cyclohexane-1-carboxylate (PubChem CID 28546596) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]cyclohexane-1-carboxylate
PubChem CID28546596
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name1-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]cyclohexane-1-carboxylate
SMILESCC1CCN(S(=O)(=O)[NH2+]C2(C(=O)[O-])CCCCC2)CC1
InChIInChI=1S/C13H24N2O4S/c1-11-5-9-15(10-6-11)20(18,19)14-13(12(16)17)7-3-2-4-8-13/h11,14H,2-10H2,1H3,(H,16,17)
InChIKeySMMKXNLBBWDROS-UHFFFAOYSA-N
XLogP-1.02
TPSA94.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]cyclohexane-1-carboxylate?
The IUPAC name of 1-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]cyclohexane-1-carboxylate (CID 28546596) is 1-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 1-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]cyclohexane-1-carboxylate?
The canonical SMILES for 1-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]cyclohexane-1-carboxylate is CC1CCN(S(=O)(=O)[NH2+]C2(C(=O)[O-])CCCCC2)CC1.
What is the InChIKey of 1-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]cyclohexane-1-carboxylate?
The InChIKey is SMMKXNLBBWDROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-11-5-9-15(10-6-11)20(18,19)14-13(12(16)17)7-3-2-4-8-13/h11,14H,2-10H2,1H3,(H,16,17).
What are the key properties of 1-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]cyclohexane-1-carboxylate?
1-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]cyclohexane-1-carboxylate has a molecular weight of 304.41 g/mol, XLogP of -1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 28546596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).